sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide

C53H61F2N8NaO13S2 — CID 158828184

About sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide

sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide (PubChem CID 158828184) has the molecular formula C53H61F2N8NaO13S2 and a molecular weight of 1143.23 g/mol. Its IUPAC name is sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide
• PubChem CID: 158828184
• Molecular Formula: C53H61F2N8NaO13S2
• Molecular Weight: 1143.23 g/mol
• Exact Mass: 1142.37
• IUPAC Name: sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide
• SMILES: COC(=O)c1ccc(Oc2cc3c(cc2OCCOCCN)CCN[C@]3(C)CC(=O)Nc2nccs2)cc1F.C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCCOCCN)c(Oc3ccc(C(=O)O)c(F)c3)cc21.[Na+].[OH-]
• InChI: InChI=1S/C27H31FN4O6S.C26H29FN4O6S.Na.H2O/c1-27(16-24(33)32-26-30-8-12-39-26)20-15-23(38-18-3-4-19(21(28)14-18)25(34)35-2)22(13-17(20)5-7-31-27)37-11-10-36-9-6-29;1-26(15-23(32)31-25-29-7-11-38-25)19-14-22(37-17-2-3-18(24(33)34)20(27)13-17)21(12-16(19)4-6-30-26)36-10-9-35-8-5-28;;/h3-4,8,12-15,31H,5-7,9-11,16,29H2,1-2H3,(H,30,32,33);2-3,7,11-14,30H,4-6,8-10,15,28H2,1H3,(H,33,34)(H,29,31,32);;1H2/q;;+1;/p-1/t27-;26-;;/m11../s1
• InChIKey: IWSCAADTWGJHOW-MEGISBAYSA-M
• XLogP: 3.95
• TPSA: 309.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.23
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide?

The IUPAC name of sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide (CID 158828184) is sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide.

What is the SMILES notation for sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide?

The canonical SMILES for sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide is COC(=O)c1ccc(Oc2cc3c(cc2OCCOCCN)CCN[C@]3(C)CC(=O)Nc2nccs2)cc1F.C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCCOCCN)c(Oc3ccc(C(=O)O)c(F)c3)cc21.[Na+].[OH-].

What is the InChIKey of sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide?

The InChIKey is IWSCAADTWGJHOW-MEGISBAYSA-M. The full InChI is InChI=1S/C27H31FN4O6S.C26H29FN4O6S.Na.H2O/c1-27(16-24(33)32-26-30-8-12-39-26)20-15-23(38-18-3-4-19(21(28)14-18)25(34)35-2)22(13-17(20)5-7-31-27)37-11-10-36-9-6-29;1-26(15-23(32)31-25-29-7-11-38-25)19-14-22(37-17-2-3-18(24(33)34)20(27)13-17)21(12-16(19)4-6-30-26)36-10-9-35-8-5-28;;/h3-4,8,12-15,31H,5-7,9-11,16,29H2,1-2H3,(H,30,32,33);2-3,7,11-14,30H,4-6,8-10,15,28H2,1H3,(H,33,34)(H,29,31,32);;1H2/q;;+1;/p-1/t27-;26-;;/m11../s1.

What are the key properties of sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide?

sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide has a molecular weight of 1143.23 g/mol, XLogP of 3.95, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid;methyl 4-[[(1R)-6-[2-(2-aminoethoxy)ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoate;hydroxide is sourced from PubChem (CID 158828184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).